N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 437837
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(c(C(=O)NCc3n[nH]c4c3CCC4)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2n[nH]c3c2CCC3)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-10(2)24-17-14(8-20-24)13(7-11(3)21-17)18(25)19-9-16-12-5-4-6-15(12)22-23-16/h7-8,10H,4-6,9H2,1-3H3,(H,19,25)(H,22,23)
• InChIKey: FDZNJJVVFUZHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: 1-isopropyl-6-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.42457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.430627
• LogD (pH = 7.4): 1.4307495
• Log P: 1.4307511
• 摩尔折射率: 107.5093 cm^3
• 极化性: 36.018227 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.44
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4